GENERAL INFO

Title: ts0-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C2H6NO
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -209.363526192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 0.2872 0.0060 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3179 -19.3900 -20.1166 0.2553 -0.0029 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -209.363526192 Eh
Zero-point correction 0.077997 Eh
Thermal correction to Energy 0.084472 Eh
Thermal correction to Enthalpy 0.085416 Eh
Thermal correction to Gibbs Free Energy 0.048219 Eh
Sum of electronic and zero-point Energies -209.285530 Eh
Sum of electronic and thermal Energies -209.279054 Eh
Sum of electronic and thermal Enthalpies -209.278110 Eh
Sum of electronic and thermal Free Energies -209.315307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 0.2872 0.0060 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3179 -19.3900 -20.1166 0.2553 -0.0029 0.0009

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